An object-oriented scripting interface to a legacy electronic structure code
SR Bahn, KW Jacobsen - Computing in Science & Engineering, 2002 - ieeexplore.ieee.org
SR Bahn, KW Jacobsen
Computing in Science & Engineering, 2002•ieeexplore.ieee.orgThe authors have created an object-oriented scripting interface to a mature density
functional theory code. The interface gives users a high-level, flexible handle on the code
without rewriting the underlying number-crunching code. The authors also discuss the
design issues and advantages of homogeneous interfaces.
functional theory code. The interface gives users a high-level, flexible handle on the code
without rewriting the underlying number-crunching code. The authors also discuss the
design issues and advantages of homogeneous interfaces.
The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces.
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